Support of polaronic states and charge carrier concentrations of YBa2Cu3O7 -y ceramics by oxygen and Mn2O3 impurity.

The influence of oxygen and Mn2O3 impurity addition intervals 0.01 ≤ x ≤ 0.30 on the basic electrical conductivity, stabilization, crystallinity quality, grain boundary couplings, structural, orbital hybridization mechanisms, and superconducting properties of YBa2Cu3O7-yMnx ceramics has extensively been analyzed by electrical resistivity, X-ray diffraction investigations, and related theoretical results. It has been found that there is a strong link between the production conditions and fundamental characteristic features. All the results deduced have enabled us to discuss the variation of electron-electron and electron-phonon interactions, order parameter for super-electrons and cooper-pairs, organization of Cu-O coordination, homogeneities of oxidation states, microscopic structural problems, electronic density states, and grain boundary couplings between the adjacent layers in the YBa2Cu3O7-y ceramics. Similarly, we have discussed the change in the formation of pairing mechanisms and bipolarons in the polarizable lattices in the microdomain clusters. The results have shown that both the presence of oxygen and optimum manganese impurity of x = 0.07 led to the enhancement in the fundamental characteristic features related to the basic physical, quantum mechanical, and thermodynamics features. Thus, the material produced at the most ideal conditions has exhibited the best orthorhombic crystal structure with the distortion degree of 6.419 × 10-3, paring mechanism, and crystallinity quality due to the development of orthorhombicity and oxygen ordering degree. Namely, the addition of optimum manganese impurity has organized the Cu-O coordination and stabilized the crystal structure as much as possible. Numerically, the sample prepared with x = 0.07 Mn ions has displayed the largest crystallite size, c-axis length, residual resistivity ratio, onset, and offset critical temperatures of 10.977, 11.723 Å, 73 nm, 98.320 K, and 100.504 K, respectively. Conversely, the same material has demonstrated the smallest oxygen ordering degree of 6.714, strain of 44.015 × 10-3, and a- and b-axis lengths of 3.792 and 3.841 Å. On the other hand, the oxygen-free annealing condition and excess manganese impurity have completely damaged the whole mechanism because of the phase transition from orthorhombic to tetragonal (structural O-T transition) crystal structure. To sum up, the oxygen and optimum manganese impurity have encouraged the YBa2Cu3O7-y superconductors to use in much more application fields. RESEARCH HIGHLIGHTS: The presence of oxygen and an optimal level of Mn2O3 impurity in YBa2Cu3O7-y superconductors improved superconducting properties. The optimal level of Mn2O3 impurity promotes standard metallic characteristics. Ideal process conditions lead to the formation of super-electrons and cooper-pairs, expanding the superconducting energy gap. Optimal conditions lead to the expansion of orthorhombic distortion symmetry and average crystallite size. The excess manganese impurity results in a metal-to-insulator transition.

Resorbable membrane design: In vitro characterization of silver doped-hydroxyapatite-reinforced XG/PEI semi-IPN composite.

In this study, the production and characterization of silver-doped hydroxyapatite (AgHA) reinforced Xanthan gum (XG) and Polyethyleneimine (PEI) reinforced semi-interpenetrating polymer network (IPN) biocomposite, known to be used as bone cover material for therapeutic purposes in bone tissue, were performed. XG/PEI IPN films containing 2AgHA nanoparticles were produced by simultaneous condensation and ionic gelation. Characteristics of 2AgHA-XG/PEI nanocomposite film were evaluated by structural, morphological (SEM, XRD, FT-IR, TGA, TM, and Raman) and biological activity analysis (degradation, MTT, genotoxicity, and antimicrobial activity) techniques. In the physicochemical characterization, it was determined that 2AgHA nanoparticles were homogeneously dispersed in the XG/PEI-IPN membrane at high concentration and the thermal and mechanical stability of the formed film were high. The nanocomposites showed high antibacterial activity against Acinetobacter Baumannii (A.Baumannii), Staphylococcus aureus (S.aureus), and Streptococcus mutans (S.mutans). L929 exhibited good biocompatibility for fibroblast cells and was determined to support the formation of MCC cells. It was shown that a resorbable 2AgHA-XG/PEI composite material was obtained with a high degradation rate and 64% loss of mass at the end of the 7th day. Physico-chemically developed biocompatible and biodegradable XG-2AgHA/PEI nanocomposite semi-IPN films possessed an important potential for the treatment of defects in bone tissue as an easily applicable bone cover. Besides, it was noted that 2AgHA-XG/PEI biocomposite could increase cell viability, especially in dental-bone treatments for coating, filling, and occlusion.

Fabrication of mechanically advanced polydopamine decorated hydroxyapatite/polyvinyl alcohol bio-composite for biomedical applications: In-vitro physicochemical and biological evaluation.

In this study, polydopamine (PDA) coated hydroxyapatite (HA) reinforced polyvinyl alcohol (PVA) films were produced to be used in biomedical applications such as bone tissue regeneration. pDA is coated not only to prevent the agglomeration of HA when encountering interstitial fluids but also to strongly bind the PVA for the interaction between materials so that the mechanical performance becomes more stabilized. pDA was coated on the hydroxyapatite surface using a radical polymerization technique, and the reinforced PVA were produced with pDA-coated HA (pDA-HA/PVA) nanoparticles. Fundamental characteristic properties of pDA-HA/PVA nanocomposite films were examined by morphological/chemical (SEM-EDS), microstructural (XRD, Ft-IR, and Raman), thermodynamic (TGA and TM), mechanical performance (Vickers microhardness) and biological activity analysis (MTT, genotoxicity and antimicrobial efficacy investigations). Physicochemical analysis showed that all the samples studied exhibited homogeneous mineral distributions through the main structures. According to TGA, TMA and hardness tests, the new composite structure possessed higher mechanical properties than neat PVA. Further, pDA-HA/PVA nanocomposites exhibited high antibacterial capacities against Acinetobacter Baumannii (A.Baumannii), Staphylococcus aureus (S. aureus), and Streptococcus mutans (S.mutans). Moreover, the new nanocomposites were noted to present good biocompatibility for fibroblast (L929) cells and to support remarkably MCS cells. All in all, this comprehensive work shows that the thermo-mechanically improved pDA-HA/PVA films will increase the application fields of PVA in biomedical fields especially tooth-bone treatments for coating, filling, or occlusion purposes.

Evolution of dynamics of physico-chemical and mechanical properties of hydroxyapatite with fluorine addition and degradation stability of new matrices.

This multidisciplinary study examined sensitively the change in the dynamics of main mechanical performance, stability of crystal structure, crystallinity quality, strength, corrosion resistance, biocompatibility, resistance to structural degradation/separations and mechanical durability features of hydroxyapatite (HAp) biomedical materials based on the fluorine addition and degradation process to guide future medical and dental treatment studies. In the study, the fluorine ions were used to be the dental coating, filling and supporting material for biologically or synthetically produced bone minerals. The general characteristic properties were investigated by means of standard spectroscopic, structural and mechanical analysis methods including RAMAN, SEM-EDS, TEM, Vickers micro-indentation hardness and density measurements. A time dependent release test was performed to evaluate possible fluorine ion release after the degradation process. It was found that the fundamental characteristic properties of HAp biomedical materials are noted to improve with the increase in the fluoride level up to 2% due much more stabilization of HAp crystal system. The combination of RAMAN spectra and powder XRD analyzes indicates that 2% addition level affects positively the formation velocity of characteristic HAP phase. Besides, fluorine doped HAp materials all exhibited the main characteristic peaks after degradation process. This is attributed to the fact that the fluorine ions enabled the hydroxyapatite to enhance the structural quality and stability towards the corrosion environment. However, in case of excess dopant level of 3% the degradation rates were obtained to increase due to higher contribution rate and especially electrostatic interactions. As for the surface morphology examinations, 2% fluorine added HAp with the highest density of 3.0879 g/cm3 was determined to present the superior crystallinity quality (smallest grain size, best smooth surface, honeycomb pattern, regular shaped particles and densest particle distributions through the specimen surface). Conversely, the excess fluorine triggered to increase seriously degree of micro/macro porosity in the surface morphology and microscopic structural problems in the crystal system. Thus, the HAp doped with 3% was the most affected material from the degradation process. Additionally, the fluorine ion values read after the release process were quite far from the value that could cause toxic effects. Lastly, the optimum fluorine addition provides the positive effects on the highest durability, stiffness and mechanical fracture strength properties as a consequence of differentiation in the surface residual compressive stress regions (lattice strain fields), amplification sites and active operable slip systems in the matrix. Hence, the crack propagations prefer to proceed in the transcrystalline regions rather than the intergranular parts. Similarly, it was found that Vickers micro-indentation hardness tests showed that the microhardness parameters increased after the degradation process. All in all, the fluorine addition level of 2% was noted to be good choice to improve the fundamental characteristic properties of hydroxyapatite biomedical materials for heavy-duty musculoskeletal, orthopedic implant, biological and therapeutic applications in medicine and dentistry application fields.

Effect of Ni and Al doping on structural, optical, and CO2 gas sensing properties of 1D ZnO nanorods produced by hydrothermal method.

In the present study, the one-dimensional ZnO nanorod structures are produced within the different nickel and aluminum molecular weight ratios of 0-7% using the hydrothermal method. It is found that the aluminum (Al) and nickel (Ni) impurities with different ionic radius, chemical valence, and electron configurations of outer shell cause to vary the fundamental characteristic features including the crystallinity quality, crystallite size, surface morphology, nanorod diameter, optical absorbance, energy band gap, resistance, gas response, and gas sensing properties. The structural analyses performed by powder X-ray diffraction (XRD) and scanning electron microscopy (SEM) indicate that the samples are found to crystallize in the hexagonal wurtzite structure. The presence of optimum nickel and aluminum in the crystal system improves considerably the crystallinity quality and surface morphology. Additionally, the combination of electron dispersive X-ray (EDX) and XRD results declare that the Ni and Al impurities incorporate successfully into the ZnO crystal structure. Moreover, the diameters of nanorod structures in 1D orientation are determined to be 80 nm or below. The hexagonal wurtzite-type ZnO nanorod structure prepared by 5% Ni has more space between the nanorods and thus presents higher response to the CO2 detection. Further, the optical absorbance spectra display that the band gap value is observed to decrease regularly with the increment in the doping level as a result of band shrinkage effect depending on the enhancement of mobile hole carrier concentrations in the crystal structure. In other words, the doping mechanism leads to vary the homogeneities in the interfacial charges, nanorod diameters, ZnO oxide layer composition and thickness. The last test conducted in this study is responsible for the determination of CO2 gas sensing levels. The obtained gas sensing results are further compared with each other and literature findings. It is observed that 5% Ni-doped sample provides more successful results than other samples in the sensing CO2 gas at the different concentrations. All in all, the paper establishing a strong methodology between doping mechanism and change in the fundamental characteristic features of hexagonal wurtzite-type ZnO with the aid of advanced microscopy techniques will become pioneering research to answer key questions in materials sciences and electronic research.

Effect of borates on the synthesis of nanoscale hexagonal boron nitride by a solid-state method.

This study delves deeply into the effect of different borates (lithium tetraborate, sodium tetraborate, calcium metaborate, ammonium pentaborate) on the production and fundamental characteristic features of nanoscale hexagonal boron nitride (hBN) structure with the assistant of standard characteristic measurement methods, namely, Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning and transmission electron microscopy (SEM and TEM). The hBN samples are synthesized by reaction of powder urea, boron oxide, and different kinds of borates via the modified O'Connor method (performed at a relatively lower main heat treatment temperature of 1,100°C). All the results obtained show that the usage of borates affects positively the formation of nanoscale hBN structure. In more detail, the FTIR experiment results reveal that the presence of two strong c peaks appeared at ~1,380 and ~780 cm-1 in the spectra points out the conventional BN in-plane and out-of-plane vibrations, respectively. The XRD patterns also confirm the production of high-ordered hBN as the existence of the main peaks of the corresponding hexagonal system. As for the SEM examination, it is found that all the hBN materials exhibit totally different crystallinity quality and microstructural characteristics. The hBN compound prepared by the sodium tetraborate content shows the most uniform surface appearance with the smoothest/densest crystal structure, best grain orientations, and finest grain interactions. Hence, the material with strong stretching of interatomic bonds shows the highest material (fracture) strength. Moreover, the TEM images illustrate that all the products are composed of uniform multi-walled nanotubes and nanorods with an average length of ~250 nm.

Investigation of solvent polarity effect on molecular structure and vibrational spectrum of xanthine with the aid of quantum chemical computations.

The main scope of this study is to determine the effects of 8 solvents on the geometric structure and vibrational spectra of the title compound, xanthine, by means of the DFT/B3LYP level of theory in the combination with the polarizable conductor continuum model (CPCM) for the first time. After determination of the most-steady state (favored structure) of the xanthine molecule, the role of the solvent polarity on the SCF energy (for the molecule stability), atomic charges (for charge distribution) and dipole moments (for molecular charge transfer) belonging to tautomer is discussed in detail. The results obtained indicate not only the presence of the hydrogen bonding and strong intra-molecular charge transfer (ICT) in the compound but the increment of the molecule stability with the solvent polarity, as well. Moreover, it is noted that the optimized geometric parameters and the theoretical vibrational frequencies are in good agreement with the available experimental results found in the literature. In fact, the correlations between the experimental and theoretical findings for the molecular structures improve with the enhancement of the solvent polarity. At the same time, the dimer forms of the xanthine compound are simulated to describe the effect of intermolecular hydrogen bonding on the molecular geometry and vibrational frequencies. It is found that the CO and NH stretching vibrations shift regularly to lower frequency value with higher IR intensity as the dielectric medium enhances systematically due to the intermolecular NH⋯O hydrogen bonds. Theoretical vibrational spectra are also assigned based on the potential energy distribution (PED) using the VEDA 4 program.

Experimental and theoretical studies on the identification of p-biphenyloxycarbonylphenyl acrylate.

This study presents the identification of a title compound, p-biphenyloxycarbonylphenyl acrylate by means of experimental and theoretical evidences. The spectroscopic properties of the compound were experimentally investigated by Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz). Moreover, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, thermodynamic properties, atomic charges and ultraviolet-visible (UV-vis) spectra were analyzed utilizing ab initio Hartree-Fock (HF) and Density Functional Theory (B3LYP) methods at 6-31G(d,p) calculation level. It was found that the vibrational frequencies and chemical shifts obtained were shown to have a good agreement with available experimental results. We not only simulated frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) but also evaluated the transition state and energy band gap clearly.

Ab initio Hartree-Fock and density functional theory study on characterization of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole.

The optimized molecular structures, vibrational frequencies, corresponding vibrational assignments, thermodynamic properties, UV-vis spectra and atomic charges of 3-(5-methylthiazol-2-yldiazenyl)-2-phenyl-1H-indole molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods at 6-31G (d,p) basis set. The obtained bond lengths and bond angles have been seen to be good agreement with the experimental data. After calculated vibrational frequencies have been compared with each other, the correlation coefficient has been determined. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and energy band gap. Infrared intensities and Raman activities have been also reported.